136070
-OEChem-12282221083D
16 17 0 0 0 0 0 0 0999 V2000
-1.1843 1.3912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 -1.3912 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 0.7025 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 -0.7025 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 1.3768 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1891 -1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 0.6860 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 -0.6861 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3378 -0.6904 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2069 2.4647 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 -2.4647 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 1.2118 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3419 -1.2117 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 1.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2431 -1.2878 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 2 0 0 0 0
2 4 1 0 0 0 0
2 10 2 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
136070
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.62
3 0.31
4 0.31
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 4 6 8 9 rings
6 2 3 4 5 7 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0002138600000001
> <PUBCHEM_MMFF94_ENERGY>
28.8033
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.334
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410574023811444701
14325111 11 18410855468723656961
16945 1 18410573998036353030
18185500 45 18410572907125241838
193761 8 15672386124674760710
19973954 147 18410014346617892993
21040471 1 18410573985278136132
23402655 69 18268413673807153109
23552423 10 18261113006011967022
2748010 2 18410575058893275356
29004967 10 18334861653154457394
369184 2 18411979174002158851
5084963 1 18343021103137507984
528886 8 18411132558554316475
> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.48
1.61
0.6
0
0
0
0
0
0
0
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
432.436
> <PUBCHEM_SHAPE_VOLUME>
103.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$